Bob, Thanks. You understand those readers better than I do. I'll take a peek and see if my solution was anything like yours.
Jonathan On Aug 19, 2010, at 8:33 AM, Robert Hanson wrote: > done. I think this got included in 12.0.7 and 12.1.5 > > On Wed, Aug 18, 2010 at 4:48 PM, Jonathan Gutow <gu...@uwosh.edu> > wrote: > We'll figure it out. I need to get my copy up and running again an > verify that that is now the consistent output format. > On Aug 18, 2010, at 3:17 PM, Whitwell, George wrote: > > > I can't imagine that it is. The input file is about as simple as > it could be. > > The same line and row of hyphens appears in the acceptable file, > although preceded by different info: > > > > UHF=================== OUTPUT > > ----------------- > > DENSITY CONVERGED > > ----------------- > > > > FINAL UHF ENERGY IS -107.5006542361 AFTER 6 ITERATIONS > > > > -------------------- > > SPIN SZ = 0.000 > > S-SQUARED = 0.000 > > -------------------- > > > > LZ VALUE ANALYSIS FOR THE MOS > > ---------------------------------------- > > > > RHF===================OUTPUT > > ----------------- > > DENSITY CONVERGED > > ----------------- > > TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ > ITER) > > TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ > ITER) > > > > FINAL RHF ENERGY IS -107.5006542361 AFTER 6 ITERATIONS > > > > LZ VALUE ANALYSIS FOR THE MOS > > ---------------------------------------- > > > > Could the intervening stuff be offending your reader? > > > > > > -----Original Message----- > > From: Jonathan Gutow [mailto:gu...@uwosh.edu] > > Sent: Wednesday, August 18, 2010 4:05 PM > > To: jmol-developers@lists.sourceforge.net > > Cc: Whitwell, George > > Subject: Re: [Jmol-developers] BCCE Workshop - Advanced Jmol / bug > report > > > > It seems to be coughing on the following line... > > > > LZ VALUE ANALYSIS FOR THE MOS > > ---------------------------------------- > > I'm not sure what this is. It relates to something called the LZ > degeneracy tolerance. I don't see it in UHF calculation I've done > using GAMESS-US. > > > > George is this a special setting? > > > > Jonathan > > On Aug 18, 2010, at 2:40 PM, Jonathan Gutow wrote: > > > >> It definitely doesn't work...This will take a little > tracing...I've certainly loaded unrestricted calculations before. > Thanks for spotting this. > >> Jonathan > >> On Aug 18, 2010, at 1:52 PM, Whitwell, George wrote: > >> > >>> Bob et al, > >>> I greatly enjoyed the workshop and am on my way to including > Jmol in my teaching materials. I'll let you know if anything > special pops out. > >>> > >>> I mentioned to Jonathan a problem I found reading GAMESS output > files. If I use SCFTYP=UHF, Jmol chokes on the output. I've > attached example files. > >>> > >>> Thanks, > >>> George > >>> > >>> Dr. George E. Whitwell > >>> Assistant Professor - Chemistry > >>> North Carolina Wesleyan College > >>> Rocky Mount, NC > >>> (252) 985-5159 > >>> gwhitw...@ncwc.edu > >>> > >>> <WGoutput.zip> > >> > >> Dr. Jonathan H. Gutow > >> Chemistry Department gu...@uwosh.edu > >> UW-Oshkosh Office: > 920-424-1326 > >> 800 Algoma Boulevard FAX: > 920-424-2042 > >> Oshkosh, WI 54901 > >> http://www.uwosh.edu/facstaff/gutow > >> > >> > ------------------------------------------------------------------------------ > >> This SF.net email is sponsored by > >> > >> Make an app they can't live without > >> Enter the BlackBerry Developer Challenge > >> http://p.sf.net/sfu/RIM-dev2dev > >> _______________________________________________ > >> Jmol-developers mailing list > >> Jmol-developers@lists.sourceforge.net > >> https://lists.sourceforge.net/lists/listinfo/jmol-developers > > > > Dr. Jonathan H. Gutow > > Chemistry Department gu...@uwosh.edu > > UW-Oshkosh Office: > 920-424-1326 > > 800 Algoma Boulevard FAX:920-424-2042 > > Oshkosh, WI 54901 > > http://www.uwosh.edu/facstaff/gutow > > > > > > Dr. Jonathan H. Gutow > Chemistry Department gu...@uwosh.edu > UW-Oshkosh Office: > 920-424-1326 > 800 Algoma Boulevard FAX:920-424-2042 > Oshkosh, WI 54901 > http://www.uwosh.edu/facstaff/gutow > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by > > Make an app they can't live without > Enter the BlackBerry Developer Challenge > http://p.sf.net/sfu/RIM-dev2dev > _______________________________________________ > Jmol-developers mailing list > Jmol-developers@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-developers > > > > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > 1520 St. Olaf Ave. > Northfield, MN 55057 > http://www.stolaf.edu/people/hansonr > phone: 507-786-3107 > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 > ------------------------------------------------------------------------------ > This SF.net email is sponsored by > > Make an app they can't live without > Enter the BlackBerry Developer Challenge > http://p.sf.net/sfu/RIM-dev2dev > _______________________________________________ > Jmol-developers mailing list > Jmol-developers@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-developers Dr. Jonathan H. Gutow Chemistry Department gu...@uwosh.edu UW-Oshkosh Office:920-424-1326 800 Algoma Boulevard FAX:920-424-2042 Oshkosh, WI 54901 http://www.uwosh.edu/facstaff/gutow ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
